1-tert-butyl-5-[(4-methoxybenzoyl)amino]-N-methyl-N-[(1R,2R)-2-morpholin-4-ylcyclohexyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide

C28H38N6O4S — CID 59001480

About 1-tert-butyl-5-[(4-methoxybenzoyl)amino]-N-methyl-N-[(1R,2R)-2-morpholin-4-ylcyclohexyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide

1-tert-butyl-5-[(4-methoxybenzoyl)amino]-N-methyl-N-[(1R,2R)-2-morpholin-4-ylcyclohexyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide (PubChem CID 59001480) has the molecular formula C28H38N6O4S and a molecular weight of 554.72 g/mol. Its IUPAC name is 1-tert-butyl-5-[(4-methoxybenzoyl)amino]-N-methyl-N-[(1R,2R)-2-morpholin-4-ylcyclohexyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-5-[(4-methoxybenzoyl)amino]-N-methyl-N-[(1R,2R)-2-morpholin-4-ylcyclohexyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
• PubChem CID: 59001480
• Molecular Formula: C28H38N6O4S
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.27
• IUPAC Name: 1-tert-butyl-5-[(4-methoxybenzoyl)amino]-N-methyl-N-[(1R,2R)-2-morpholin-4-ylcyclohexyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
• SMILES: COc1ccc(C(=O)Nc2nc3c(s2)c(C(=O)N(C)[C@@H]2CCCC[C@H]2N2CCOCC2)nn3C(C)(C)C)cc1
• InChI: InChI=1S/C28H38N6O4S/c1-28(2,3)34-24-23(39-27(29-24)30-25(35)18-10-12-19(37-5)13-11-18)22(31-34)26(36)32(4)20-8-6-7-9-21(20)33-14-16-38-17-15-33/h10-13,20-21H,6-9,14-17H2,1-5H3,(H,29,30,35)/t20-,21-/m1/s1
• InChIKey: CARFJFAXAPTJRH-NHCUHLMSSA-N
• XLogP: 4.22
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[(4-methoxybenzoyl)amino]-N-methyl-N-[(1R,2R)-2-morpholin-4-ylcyclohexyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?

The IUPAC name of 1-tert-butyl-5-[(4-methoxybenzoyl)amino]-N-methyl-N-[(1R,2R)-2-morpholin-4-ylcyclohexyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide (CID 59001480) is 1-tert-butyl-5-[(4-methoxybenzoyl)amino]-N-methyl-N-[(1R,2R)-2-morpholin-4-ylcyclohexyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide.

What is the SMILES notation for 1-tert-butyl-5-[(4-methoxybenzoyl)amino]-N-methyl-N-[(1R,2R)-2-morpholin-4-ylcyclohexyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?

The canonical SMILES for 1-tert-butyl-5-[(4-methoxybenzoyl)amino]-N-methyl-N-[(1R,2R)-2-morpholin-4-ylcyclohexyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide is COc1ccc(C(=O)Nc2nc3c(s2)c(C(=O)N(C)[C@@H]2CCCC[C@H]2N2CCOCC2)nn3C(C)(C)C)cc1.

What is the InChIKey of 1-tert-butyl-5-[(4-methoxybenzoyl)amino]-N-methyl-N-[(1R,2R)-2-morpholin-4-ylcyclohexyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?

The InChIKey is CARFJFAXAPTJRH-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H38N6O4S/c1-28(2,3)34-24-23(39-27(29-24)30-25(35)18-10-12-19(37-5)13-11-18)22(31-34)26(36)32(4)20-8-6-7-9-21(20)33-14-16-38-17-15-33/h10-13,20-21H,6-9,14-17H2,1-5H3,(H,29,30,35)/t20-,21-/m1/s1.

What are the key properties of 1-tert-butyl-5-[(4-methoxybenzoyl)amino]-N-methyl-N-[(1R,2R)-2-morpholin-4-ylcyclohexyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?

1-tert-butyl-5-[(4-methoxybenzoyl)amino]-N-methyl-N-[(1R,2R)-2-morpholin-4-ylcyclohexyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide has a molecular weight of 554.72 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-5-[(4-methoxybenzoyl)amino]-N-methyl-N-[(1R,2R)-2-morpholin-4-ylcyclohexyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 59001480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).